Merge branch 'more-tests' of github.com:globus-labs/mof-generation-at…

…-scale into more-tests
globus-labs · May 23, 2024 · 9b97344 · 9b97344
2 parents 46b5adc + 517c568
commit 9b97344
Showing 1 changed file with 2 additions and 2 deletions.
diff --git a/component-tests/cp2k/run_test.py b/component-tests/cp2k/run_test.py
@@ -167,7 +167,7 @@ def test_function(strc: MOFRecord, cp2k_invocation: str, steps: int) -> tuple[fl
         runtime, (atoms, run_path) = future.result()
 
         # Get the strain
-        charges = compute_partial_charges(run_path)
+        charges = compute_partial_charges(run_path).arrays['q']
         # Store the result
         with open('runtimes.json', 'a') as fp:
             print(json.dumps({
@@ -178,6 +178,6 @@ def test_function(strc: MOFRecord, cp2k_invocation: str, steps: int) -> tuple[fl
                 'steps': args.steps,
                 'mof': mof.name,
                 'runtime': runtime,
-                'charges': charges,
+                'charges': charges.tolist(),
                 'strc': write_to_string(atoms, 'vasp')
             }), file=fp)